N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide

C27H25N3O4 — CID 66689613

IUPACN-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)cc(-n2c(C(C)N(C)C(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H25N3O4/c1-16-11-17(2)13-20(12-16)30-25(28-22-8-6-5-7-21(22)27(30)32)18(3)29(4)26(31)19-9-10-23-24(14-19)34-15-33-23/h5-14,18H,15H2,1-4H3
InChIKeyBBGQEBYISPXONO-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.56
Rot. Bonds4

About N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 66689613) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID66689613
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC NameN-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)cc(-n2c(C(C)N(C)C(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H25N3O4/c1-16-11-17(2)13-20(12-16)30-25(28-22-8-6-5-7-21(22)27(30)32)18(3)29(4)26(31)19-9-10-23-24(14-19)34-15-33-23/h5-14,18H,15H2,1-4H3
InChIKeyBBGQEBYISPXONO-UHFFFAOYSA-N
XLogP4.56
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 59079749
N-[1-[3-(4-tert-butylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 66689242
N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42718436
N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylnaphthalene-2-carboxamide
CID 42719674
N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42719198
N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42718793
N-methyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]naphthalene-2-carboxamide
CID 42711578
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide
CID 42716330
3,4-dichloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzamide
CID 42720870
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
CID 42722542
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-methoxy-N-methylbenzamide
CID 42716340
N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzamide
CID 42719659

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 66689613) is N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide is Cc1cc(C)cc(-n2c(C(C)N(C)C(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1.
What is the InChIKey of N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is BBGQEBYISPXONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-16-11-17(2)13-20(12-16)30-25(28-22-8-6-5-7-21(22)27(30)32)18(3)29(4)26(31)19-9-10-23-24(14-19)34-15-33-23/h5-14,18H,15H2,1-4H3.
What are the key properties of N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 66689613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).